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Congeneric ligands similar to AZM
Computationally docked structures of congeneric ligands similar to
BDBM50278699
. This Compound is an exact match to PDB HET ID
AZM
in crystal structure
2XTK
, and this crystal structure was used to guide the docking calculations.
Protein
2XTK
Reference
AZM
,
BDBM50278699
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10868
2XTK-results_10868.mol2
3.2624
>1000000
BDBM10880
2XTK-results_10880.mol2
4.1980
164000
BDBM50165745
2XTK-results_50165745.mol2
3.0250
730000
BDBM50331833
2XTK-results_50331833.mol2
4.8942
315000
BDBM50331834
2XTK-results_50331834.mol2
2.3933
>1000000
BDBM50331835
2XTK-results_50331835.mol2
4.6205
>1000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AZM from the 2XTK is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
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